SIAL-ZINC04545938

MMsINC code: MMs03922025

• Type: Neutral
• Formula: C₁₇H₂₆N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)CN)Cc1ccccc1)CCCNC(N)=N
• InChI: InChI=1/C17H26N6O4/c18-10-14(24)22-13(9-11-5-2-1-3-6-11)15(25)23-12(16(26)27)7-4-8-21-17(19)20/h1-3,5-6,12-13H,4,7-10,18H2,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)/t12-,13+/m0/s1

Potential Energy
Epot(MMFF94)=55.9099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.433 g/mol
• logS: -2.17633
• SlogP: -1.49476
• Reactive groups: 0

Topological Properties

• Globularity: 0.125537
• Sterimol/B1: 2.22374
• Sterimol/B2: 2.9006
• Sterimol/B3: 5.77864
• Sterimol/B4: 10.3577
• Sterimol/L: 15.8528

Surface and Volume Properties

• Accessible surface: 671.498
• Positive charged surface: 453.178
• Negative charged surface: 218.32
• Volume: 355.625
• Hydrophobic surface: 319.44
• Hydrophilic surface: 352.058

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0